8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide

C22H21F3N6O — CID 145087241

IUPAC8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide
SMILESCN1c2nc(-c3ccc(C(F)(F)F)nc3)ccc2N2CCC1C2.O=CNc1cccnc1
InChIInChI=1S/C16H15F3N4.C6H6N2O/c1-22-11-6-7-23(9-11)13-4-3-12(21-15(13)22)10-2-5-14(20-8-10)16(17,18)19;9-5-8-6-2-1-3-7-4-6/h2-5,8,11H,6-7,9H2,1H3;1-5H,(H,8,9)
InChIKeyYXIBHKQGVAXCLA-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.84
Rot. Bonds3

About 8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide

8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide (PubChem CID 145087241) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide.

Molecular Properties

Compound Name8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide
PubChem CID145087241
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide
SMILESCN1c2nc(-c3ccc(C(F)(F)F)nc3)ccc2N2CCC1C2.O=CNc1cccnc1
InChIInChI=1S/C16H15F3N4.C6H6N2O/c1-22-11-6-7-23(9-11)13-4-3-12(21-15(13)22)10-2-5-14(20-8-10)16(17,18)19;9-5-8-6-2-1-3-7-4-6/h2-5,8,11H,6-7,9H2,1H3;1-5H,(H,8,9)
InChIKeyYXIBHKQGVAXCLA-UHFFFAOYSA-N
XLogP3.84
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide with MolForge

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Related Compounds

N-pyridin-3-yl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 140675904
5-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)pyridine-2-carbonitrile;N-pyrazin-2-ylformamide
CID 145087239
4-fluoro-8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;N-pyridin-3-ylformamide
CID 145083452
N-(2,3-dihydro-1,4-benzodioxin-6-yl)formamide;8-methyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 145087195
ethane;4-(8-methyl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl)morpholine;N-pyrazin-2-ylformamide
CID 145083593
(9S)-N-(3-fluoro-4-pyridinyl)-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969076
4-fluoro-8-methyl-5-(6-methyl-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 145083658
(1S,6R)-9-methyl-3-(4-pyridin-3-ylpyrimidin-2-yl)-3,9-diazabicyclo[4.2.1]nonane
CID 133138519
5-(6-cyano-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 145083478
(9S)-5-(6-ethyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107090
(9S)-5-(2-methyl-4-pyridinyl)-N-(pyridin-3-ylmethyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107002
(9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969259

Frequently Asked Questions

What is the IUPAC name of 8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide?
The IUPAC name of 8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide (CID 145087241) is 8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide.
What is the SMILES notation for 8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide?
The canonical SMILES for 8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide is CN1c2nc(-c3ccc(C(F)(F)F)nc3)ccc2N2CCC1C2.O=CNc1cccnc1.
What is the InChIKey of 8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide?
The InChIKey is YXIBHKQGVAXCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4.C6H6N2O/c1-22-11-6-7-23(9-11)13-4-3-12(21-15(13)22)10-2-5-14(20-8-10)16(17,18)19;9-5-8-6-2-1-3-7-4-6/h2-5,8,11H,6-7,9H2,1H3;1-5H,(H,8,9).
What are the key properties of 8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide?
8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide has a molecular weight of 442.45 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-5-[6-(trifluoromethyl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene;N-pyridin-3-ylformamide is sourced from PubChem (CID 145087241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).